3-[1-(4-chlorophenyl)cyclobutyl]-5-(2-chloro-4-phenylphenyl)-4-methyl-1,2,4-triazole

C25H21Cl2N3 — CID 24857855

IUPAC3-[1-(4-chlorophenyl)cyclobutyl]-5-(2-chloro-4-phenylphenyl)-4-methyl-1,2,4-triazole
SMILESCn1c(-c2ccc(-c3ccccc3)cc2Cl)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C25H21Cl2N3/c1-30-23(21-13-8-18(16-22(21)27)17-6-3-2-4-7-17)28-29-24(30)25(14-5-15-25)19-9-11-20(26)12-10-19/h2-4,6-13,16H,5,14-15H2,1H3
InChIKeyDLCWGHYEPISYHV-UHFFFAOYSA-N
MW434.37 g/mol
LogP6.93
Rot. Bonds4

About 3-[1-(4-chlorophenyl)cyclobutyl]-5-(2-chloro-4-phenylphenyl)-4-methyl-1,2,4-triazole

3-[1-(4-chlorophenyl)cyclobutyl]-5-(2-chloro-4-phenylphenyl)-4-methyl-1,2,4-triazole (PubChem CID 24857855) has the molecular formula C25H21Cl2N3 and a molecular weight of 434.37 g/mol. Its IUPAC name is 3-[1-(4-chlorophenyl)cyclobutyl]-5-(2-chloro-4-phenylphenyl)-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[1-(4-chlorophenyl)cyclobutyl]-5-(2-chloro-4-phenylphenyl)-4-methyl-1,2,4-triazole
PubChem CID24857855
Molecular FormulaC25H21Cl2N3
Molecular Weight434.37 g/mol
Exact Mass433.11
IUPAC Name3-[1-(4-chlorophenyl)cyclobutyl]-5-(2-chloro-4-phenylphenyl)-4-methyl-1,2,4-triazole
SMILESCn1c(-c2ccc(-c3ccccc3)cc2Cl)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C25H21Cl2N3/c1-30-23(21-13-8-18(16-22(21)27)17-6-3-2-4-7-17)28-29-24(30)25(14-5-15-25)19-9-11-20(26)12-10-19/h2-4,6-13,16H,5,14-15H2,1H3
InChIKeyDLCWGHYEPISYHV-UHFFFAOYSA-N
XLogP6.93
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.37
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-[1-(4-chlorophenyl)cyclobutyl]-5-(2-chloro-4-phenylphenyl)-4-methyl-1,2,4-triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-chlorophenyl)cyclobutyl]-5-(2-chloro-4-phenylphenyl)-4-methyl-1,2,4-triazole?
The IUPAC name of 3-[1-(4-chlorophenyl)cyclobutyl]-5-(2-chloro-4-phenylphenyl)-4-methyl-1,2,4-triazole (CID 24857855) is 3-[1-(4-chlorophenyl)cyclobutyl]-5-(2-chloro-4-phenylphenyl)-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[1-(4-chlorophenyl)cyclobutyl]-5-(2-chloro-4-phenylphenyl)-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-[1-(4-chlorophenyl)cyclobutyl]-5-(2-chloro-4-phenylphenyl)-4-methyl-1,2,4-triazole is Cn1c(-c2ccc(-c3ccccc3)cc2Cl)nnc1C1(c2ccc(Cl)cc2)CCC1.
What is the InChIKey of 3-[1-(4-chlorophenyl)cyclobutyl]-5-(2-chloro-4-phenylphenyl)-4-methyl-1,2,4-triazole?
The InChIKey is DLCWGHYEPISYHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl2N3/c1-30-23(21-13-8-18(16-22(21)27)17-6-3-2-4-7-17)28-29-24(30)25(14-5-15-25)19-9-11-20(26)12-10-19/h2-4,6-13,16H,5,14-15H2,1H3.
What are the key properties of 3-[1-(4-chlorophenyl)cyclobutyl]-5-(2-chloro-4-phenylphenyl)-4-methyl-1,2,4-triazole?
3-[1-(4-chlorophenyl)cyclobutyl]-5-(2-chloro-4-phenylphenyl)-4-methyl-1,2,4-triazole has a molecular weight of 434.37 g/mol, XLogP of 6.93, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-chlorophenyl)cyclobutyl]-5-(2-chloro-4-phenylphenyl)-4-methyl-1,2,4-triazole is sourced from PubChem (CID 24857855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).